Re: NAMD 2.9b2-cuda does not scale well compared to NAMD 2.8 (solved)

From: Thomas Albers (talbers_at_binghamton.edu)
Date: Sat Apr 07 2012 - 16:44:35 CDT

Hello!

> We have a cluster consisting of 8 AMD Phenom II x4 computers with GTX
> 460 video card linked with SDR Infiniband,
..
Some timing results, all with the F1ATPase benchmark:
> NAMD 2.9b2, compiled w/ gcc 4.5.3, 32 cores: 0.065 s/step
> NAMD 2.8  Linux-x86_64-ibverbs-CUDA, 32 cores: 0.039 s/step
>
> be affected.  It's only the CUDA version of NAMD 2.9 that shows this
> odd scaling behavior.  What is going on?

What went on is that between NAMD 2.8 and 2.9 the method of assigning
threads to GPUs has changed.

NAMD 2.9b3-ibverbs-CUDA, 32 cores, invoked with +devices 0,0,0,0: 0.039 s/step
NAMD 2.9b3-ibverbs-CUDA, 32 cores, invoked with +devices 0,0: 0.048 s/step
NAMD 2.9b3-ibverbs-CUDA, 32 cores, invoked with +devices 0: 0.065 s/step

I would be interested to hear from the developers what the reason for
this change of default behaviour is, on what kind of hardware does it
improve performance.

Regards,
Thomas

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